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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:31 UTC
Update Date2022-03-07 02:52:21 UTC
HMDB IDHMDB0029917
Secondary Accession Numbers
  • HMDB29917
Metabolite Identification
Common Name2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose
Description2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose.
Structure
Data?1563861910
Synonyms
ValueSource
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose, 9ci, 8ciHMDB
6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylateHMDB
Chemical FormulaC12H20O11
Average Molecular Weight340.2806
Monoisotopic Molecular Weight340.100561482
IUPAC Name6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Traditional Name6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CAS Registry Number7382-52-7
SMILES
COC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O
InChI Identifier
InChI=1S/C12H20O11/c1-20-7-5(15)6(16)12(23-9(7)10(17)18)22-8-4(14)3(2-13)21-11(8)19/h3-9,11-16,19H,2H2,1H3,(H,17,18)
InChI KeyYCJXYWPWBLPNQR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • 1-o-glucuronide
  • O-glucuronide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Pyran
  • Oxane
  • Tetrahydrofuran
  • Hemiacetal
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility336 g/LALOGPS
logP-2.3ALOGPS
logP-3.1ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.99 m³·mol⁻¹ChemAxon
Polarizability30.68 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+179.40831661259
DarkChem[M-H]-172.75231661259
DeepCCS[M+H]+176.02830932474
DeepCCS[M-H]-173.6730932474
DeepCCS[M-2H]-206.55730932474
DeepCCS[M+Na]+182.12130932474
AllCCS[M+H]+176.932859911
AllCCS[M+H-H2O]+173.932859911
AllCCS[M+NH4]+179.632859911
AllCCS[M+Na]+180.432859911
AllCCS[M-H]-174.432859911
AllCCS[M+Na-2H]-174.232859911
AllCCS[M+HCOO]-174.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xyloseCOC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O4276.8Standard polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xyloseCOC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O2832.2Standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xyloseCOC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O2760.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #1COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O)C1O[Si](C)(C)C2784.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #2COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C)C1O2787.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #3COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O)C1O2833.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #4COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O)C1O2801.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #5COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O)C1O2814.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #6COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O)C1O2769.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #1COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O)C1O[Si](C)(C)C2743.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #10COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O)C1O2744.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #11COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O)C1O2807.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #12COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O)C1O2799.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #13COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O)C1O2732.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #14COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O2793.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #15COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O)C1O2752.2Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #2COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O)C1O[Si](C)(C)C2806.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #3COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C2787.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #4COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2801.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #5COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2787.2Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #6COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C)C1O2735.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #7COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C)C1O2804.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #8COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O2788.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #9COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2800.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #1COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O)C1O[Si](C)(C)C2662.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #10COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2752.6Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #11COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C)C1O2654.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #12COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O2662.6Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #13COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2670.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #14COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O2730.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #15COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2719.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #16COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2744.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #17COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O)C1O2654.2Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #18COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O)C1O2654.2Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #19COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O2713.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #2COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C2663.2Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #20COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O2671.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #3COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2681.2Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #4COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2655.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #5COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C2744.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #6COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2736.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #7COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2733.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #8COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2752.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #9COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2734.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #1COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C2554.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #10COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2696.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #11COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O2580.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #12COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2583.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #13COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2606.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #14COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2626.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #15COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O2556.6Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #2COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2565.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #3COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2570.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #4COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2589.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #5COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2602.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #6COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2616.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #7COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2626.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #8COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2670.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #9COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2662.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #1COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2430.2Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #2COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2455.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #3COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2453.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #4COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2486.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #5COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2501.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #6COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2447.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,6TMS,isomer #1COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2416.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #1COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3066.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #2COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3057.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #3COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O)C1O3086.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #4COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3048.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #5COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3081.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #6COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O)C1O3038.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #1COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3216.6Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #10COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O)C1O3218.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #11COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3221.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #12COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3253.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #13COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3187.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #14COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3197.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #15COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3218.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #2COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3262.6Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #3COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3216.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #4COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3249.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #5COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3227.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #6COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3207.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #7COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3253.6Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #8COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3197.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #9COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3240.2Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #1COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3365.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #10COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3361.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #11COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3372.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #12COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3352.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #13COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3357.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #14COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3372.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #15COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3358.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #16COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3347.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #17COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3356.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #18COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3344.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #19COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3340.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #2COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3353.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #20COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3341.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #3COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3357.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #4COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3357.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #5COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3382.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #6COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3373.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #7COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3379.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #8COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3362.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #9COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3353.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #1COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3502.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #10COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3486.7Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #11COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3512.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #12COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3476.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #13COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3496.5Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #14COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3470.3Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #15COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3446.8Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #2COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3469.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #3COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3488.2Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #4COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3491.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #5COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3494.9Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #6COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3480.0Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #7COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3476.4Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #8COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3510.1Semi standard non polar33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #9COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3479.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9533000000-ed70a86fcdb9005192c72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose GC-MS (4 TMS) - 70eV, Positivesplash10-03di-4911235000-0826bcaa98004d4e363b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 10V, Positive-QTOFsplash10-0ff3-1905000000-296252845f0364d2fb932016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 20V, Positive-QTOFsplash10-0f89-0900000000-296cc91ac1b4f8ba0b362016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 40V, Positive-QTOFsplash10-001l-7900000000-b0fc9c14a8a67cf948212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 10V, Negative-QTOFsplash10-053j-2944000000-81f5fb80de441f38c2d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 20V, Negative-QTOFsplash10-053b-1920000000-9be3cda9baa745ce8dfa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 40V, Negative-QTOFsplash10-03e9-3910000000-f7614bef0975f589d2502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 10V, Negative-QTOFsplash10-000i-0096000000-bed042b25be65c4d6fcd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 20V, Negative-QTOFsplash10-0aor-4963000000-6ec9391b772df5e8c01c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 40V, Negative-QTOFsplash10-0a4l-9420000000-3e4d2373876fd75cc49d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 10V, Positive-QTOFsplash10-006x-0109000000-db97ae3ff7c06a7f35ba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 20V, Positive-QTOFsplash10-014i-0191000000-b01e899dfc56416810ee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 40V, Positive-QTOFsplash10-014j-9450000000-cb5c2a1a2cc996c91e462021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001173
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750923
PDB IDNot Available
ChEBI ID175309
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215